propan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate

C20H22N4O5 — CID 86766025

IUPACpropan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
SMILESCC(C)OC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCOCC1
InChIInChI=1S/C20H22N4O5/c1-12(2)28-20(26)16-17(25)15(29-19(16)23-24-6-8-27-9-7-24)10-13-11-22-18-14(13)4-3-5-21-18/h3-5,10-12,16H,6-9H2,1-2H3,(H,21,22)/b15-10-,23-19-
InChIKeyWHTGDSWRGIDVQV-WZLCSDGJSA-N
MW398.42 g/mol
LogP1.72
Rot. Bonds4

About propan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate

propan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (PubChem CID 86766025) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is propan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
PubChem CID86766025
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Namepropan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
SMILESCC(C)OC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCOCC1
InChIInChI=1S/C20H22N4O5/c1-12(2)28-20(26)16-17(25)15(29-19(16)23-24-6-8-27-9-7-24)10-13-11-22-18-14(13)4-3-5-21-18/h3-5,10-12,16H,6-9H2,1-2H3,(H,21,22)/b15-10-,23-19-
InChIKeyWHTGDSWRGIDVQV-WZLCSDGJSA-N
XLogP1.72
TPSA106.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The IUPAC name of propan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (CID 86766025) is propan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.
What is the SMILES notation for propan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The canonical SMILES for propan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is CC(C)OC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCOCC1.
What is the InChIKey of propan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The InChIKey is WHTGDSWRGIDVQV-WZLCSDGJSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-12(2)28-20(26)16-17(25)15(29-19(16)23-24-6-8-27-9-7-24)10-13-11-22-18-14(13)4-3-5-21-18/h3-5,10-12,16H,6-9H2,1-2H3,(H,21,22)/b15-10-,23-19-.
What are the key properties of propan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
propan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is sourced from PubChem (CID 86766025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).